Effects of strong electron correlations and van der Waals interactions in the physical properties of bulk and 2D FeCl2

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Sinhué López-Moreno , Andres Tellez-Mora , Jose Mejía-López , Esther Elena Hernández-Vázquez , Aldo H. Romero , Jose Luis Morán-López
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Abstract

We conducted a first-principles study of FeCl2, focusing on the significance of strong electron correlations using the GGA+U approximation and van der Waals (vdW) interactions to enhance the description of its physicochemical properties. Our results provide an excellent characterization of both the bulk CdCl2-type structure and the 2D phase 1T crystal structure. We found that both phases were elastically and dynamically stable, showing good agreement with the experimental data from IR, Raman, inelastic neutron scattering, and magnetic measurements. The impact of the FeCl2 dimensionality is discussed in detail. Additionally, we investigated the less-explored distorted 1T phase (1T’), where structural distortions introduce anisotropies that notably affect its properties. Moreover, our analysis of the magnon spectrum aligns with the recently characterized magnetic properties of the FM 1T phase. Simultaneously, magnetic anisotropy calculations revealed that the 1T’ configuration exhibits greater stability in the presence of an external magnetic field.

Abstract Image

强电子相关和范德华相互作用对体和二维FeCl2物理性质的影响
我们对FeCl2进行了第一性原理研究,重点研究了使用GGA+U近似和范德华(vdW)相互作用的强电子相关性对增强其物理化学性质描述的重要性。我们的研究结果提供了块体cdcl2型结构和2D相1T晶体结构的良好表征。我们发现两个相都是弹性和动态稳定的,与红外、拉曼、非弹性中子散射和磁测量的实验数据吻合得很好。详细讨论了FeCl2维数的影响。此外,我们还研究了较少被探索的扭曲1T相(1T '),其中结构扭曲引入了显著影响其性质的各向异性。此外,我们对磁振子谱的分析与最近表征的fm1t相的磁性一致。同时,磁各向异性计算表明,在外部磁场存在下,1T '结构表现出更大的稳定性。
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来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
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